3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

C25H19ClF3N5O3 — CID 121286661

IUPAC3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCC(C)(C)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21
InChIInChI=1S/C25H19ClF3N5O3/c1-24(2,3)23(36)34-21-17(5-4-7-31-21)19(32-34)13-33-8-6-18(25(27,28)29)20(22(33)35)37-16-10-14(12-30)9-15(26)11-16/h4-11H,13H2,1-3H3
InChIKeyAPKQSPUTHHSVDM-UHFFFAOYSA-N
MW529.91 g/mol
LogP5.66
Rot. Bonds4

About 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 121286661) has the molecular formula C25H19ClF3N5O3 and a molecular weight of 529.91 g/mol. Its IUPAC name is 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID121286661
Molecular FormulaC25H19ClF3N5O3
Molecular Weight529.91 g/mol
Exact Mass529.11
IUPAC Name3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCC(C)(C)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21
InChIInChI=1S/C25H19ClF3N5O3/c1-24(2,3)23(36)34-21-17(5-4-7-31-21)19(32-34)13-33-8-6-18(25(27,28)29)20(22(33)35)37-16-10-14(12-30)9-15(26)11-16/h4-11H,13H2,1-3H3
InChIKeyAPKQSPUTHHSVDM-UHFFFAOYSA-N
XLogP5.66
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.91
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile with MolForge

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Related Compounds

methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 53482586
N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
CID 53482647
[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87404956
2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
CID 89405141
3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
CID 71261281
2-[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-pyridin-4-ylacetamide
CID 146000080
[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 56935741
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 56833850
3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 134958541
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 121355291
3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
CID 59529774

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 121286661) is 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is CC(C)(C)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.
What is the InChIKey of 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is APKQSPUTHHSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O3/c1-24(2,3)23(36)34-21-17(5-4-7-31-21)19(32-34)13-33-8-6-18(25(27,28)29)20(22(33)35)37-16-10-14(12-30)9-15(26)11-16/h4-11H,13H2,1-3H3.
What are the key properties of 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 529.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 121286661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).